Treatment of lattice relaxations in dilute alloys within the Korringa-Kohn-Rostoker Green’s-function method
- 15 October 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 36 (12) , 6372-6382
- https://doi.org/10.1103/physrevb.36.6372
Abstract
We develop a formalism to take into account the lattice relaxation around an impurity within the Korringa-Kohn-Rostoker Green’s-function method. Using this formalism and the density-functional theory in the local spin-density approximation we perform first-principles, self-consistent calculations for the electronic structure of some dilute metallic alloys. In particular, we investigate the influence of lattice relaxations on the local magnetic moments in CuMn, CuFe, CuCo, and NiMn.Keywords
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